5-[3-ethyl-4-(propan-2-yl)piperazine-1-carbonyl]-N-[(3-methylpyridin-2-yl)methyl]pyridin-2-amine

• ChemBase编号: 549221
• 分子式: C22H31N5O
• 平均质量: 381.51444
• 单一同位素质量: 381.25286064
• SMILES: N1(C(=O)c2cnc(NCc3ncccc3C)cc2)CC(N(CC1)C(C)C)CC
• Canonical SMILES: CCC1CN(CCN1C(C)C)C(=O)c1ccc(nc1)NCc1ncccc1C
• InChI: InChI=1S/C22H31N5O/c1-5-19-15-26(11-12-27(19)16(2)3)22(28)18-8-9-21(24-13-18)25-14-20-17(4)7-6-10-23-20/h6-10,13,16,19H,5,11-12,14-15H2,1-4H3,(H,24,25)
• InChIKey: UGTWPOXRFTWUJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-ethyl-4-(propan-2-yl)piperazine-1-carbonyl]-N-[(3-methylpyridin-2-yl)methyl]pyridin-2-amine
• IUPAC传统名: 5-(3-ethyl-4-isopropylpiperazine-1-carbonyl)-N-[(3-methylpyridin-2-yl)methyl]pyridin-2-amine
• 别名: 5-[(3-ethyl-4-isopropyl-1-piperazinyl)carbonyl]-N-[(3-methyl-2-pyridinyl)methyl]-2-pyridinamine

理论计算性质

JChem

• Acid pKa: 17.887794
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.3126804
• LogD (pH = 7.4): 2.1446345
• Log P: 2.7820954
• 摩尔折射率: 114.4152 cm^3
• 极化性: 43.074276 Å^3
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.96
• LOG S: -4.06
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 4